2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

C20H20F3N7O4S — CID 156549761

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ncccn3)CC2)co1
InChIInChI=1S/C20H20F3N7O4S/c1-13-3-4-14(20(21,22)23)11-15(13)26-19-27-16(12-34-19)17(31)28-35(32,33)30-9-7-29(8-10-30)18-24-5-2-6-25-18/h2-6,11-12H,7-10H2,1H3,(H,26,27)(H,28,31)
InChIKeySOLGPEZMUGBMLC-UHFFFAOYSA-N
MW511.49 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 156549761) has the molecular formula C20H20F3N7O4S and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
PubChem CID156549761
Molecular FormulaC20H20F3N7O4S
Molecular Weight511.49 g/mol
Exact Mass511.12
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ncccn3)CC2)co1
InChIInChI=1S/C20H20F3N7O4S/c1-13-3-4-14(20(21,22)23)11-15(13)26-19-27-16(12-34-19)17(31)28-35(32,33)30-9-7-29(8-10-30)18-24-5-2-6-25-18/h2-6,11-12H,7-10H2,1H3,(H,26,27)(H,28,31)
InChIKeySOLGPEZMUGBMLC-UHFFFAOYSA-N
XLogP2.33
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (CID 156549761) is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCN(c3ncccn3)CC2)co1.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is SOLGPEZMUGBMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O4S/c1-13-3-4-14(20(21,22)23)11-15(13)26-19-27-16(12-34-19)17(31)28-35(32,33)30-9-7-29(8-10-30)18-24-5-2-6-25-18/h2-6,11-12H,7-10H2,1H3,(H,26,27)(H,28,31).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).